3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 763921
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(c2ncccc2C)CC1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-12-3-2-6-18-16(12)21-9-7-20(8-10-21)15(22)5-4-13-11-14(17)19-23-13/h2-3,6,11H,4-5,7-10H2,1H3
• InChIKey: ANYCOMSVLJZBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-(3-methyl-2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1181288
• LogD (pH = 7.4): 2.1622117
• Log P: 2.2772794
• Molar Refractivity: 90.6682 cm^3
• Polarizability: 33.300453 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.62
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4